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24 septembre 2024
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- doi: 10.57745/G2RQ3E
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Medicine, Health and Life Sciences Mutation Molecular Dynamics Simulation Base flipping DNA uracil-DNA glycosylaseSujets proches
Dynamics, MolecularCiter ce document
Vinnarasi SARAVANAN et al., « Molecular dynamics data for UDG-dsDNA », Recherche Data Gouv, ID : 10.57745/G2RQ3E
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UDG-dsDNA-MD simulation. Initially, the UDG-dsDNA complex was solvated using the TIP3P water model, and 0.15 M sodium and chloride ions were added to neutralize the system. Before running the production MD, minimization and equilibration steps were performed on the UDG-dsDNA complex. The final MD production run was conducted on the system for 500 ns to obtain a stable configuration. The 'input' folder contains the files necessary to run the simulation, while the 'output' folder contains the resulting trajectory.
